学術雑誌論文 A corpuscular picture of electrons in chemical bond.

Ando, Koji

144 ( 12 ) 2016-03-25 , AIP Publishing
ISSN:0021-9606
NII書誌ID(NCID):AA00694991
内容記述
We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with "floating and breathing" degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.
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http://repository.kulib.kyoto-u.ac.jp/dspace/bitstream/2433/210098/1/1.4944827.pdf

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